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Information card for entry 2236814
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| Coordinates | 2236814.cif |
|---|---|
| Structure factors | 2236814.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Methylbenzene-1,2-diamine |
|---|---|
| Formula | C7 H10 N2 |
| Calculated formula | C7 H10 N2 |
| SMILES | c1ccc(c(c1C)N)N |
| Title of publication | 3-Methylbenzene-1,2-diamine |
| Authors of publication | Yang, Xiao-Li; Feng, Zhi-Qiang; Hao, Ling-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3346 |
| a | 11.836 ± 0.002 Å |
| b | 7.716 ± 0.0015 Å |
| c | 7.743 ± 0.0015 Å |
| α | 90° |
| β | 90.72 ± 0.03° |
| γ | 90° |
| Cell volume | 707.1 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236814.cif 2236814.hkl |
| 181290 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236814.cif 2236814.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236814.cif 2236814.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236814.cif 2236814.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236814.cif 2236814.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236814.cif 2236814.hkl |
| 71064 | 2013-01-18 | cif/ Adding structures of 2236814 via cif-deposit CGI script. |
2236814.cif |
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Users of the data should acknowledge the original authors of the
structural data.